CID 6475614

(9ar)-3-acetyl-4-chloro-6-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-9a-methyl-furo[3,2-g]isochromene-2,9-dione

Structural Information

Molecular Formula
C23H23ClO5
SMILES
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C3=C(C(=O)O[C@]3(C(=O)C2=CO1)C)C(=O)C)Cl
InChI
InChI=1S/C23H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)21(26)23(5)19(20(16)24)18(14(4)25)22(27)29-23/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23+/m0/s1
InChIKey
JCVUUNFNIHBZGF-UNSJDTSZSA-N
Compound name
(9aR)-3-acetyl-4-chloro-6-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.1234 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13068 196.4
[M+Na]+ 437.11262 206.0
[M-H]- 413.11612 203.1
[M+NH4]+ 432.15722 211.6
[M+K]+ 453.08656 201.9
[M+H-H2O]+ 397.12066 192.5
[M+HCOO]- 459.12160 206.0
[M+CH3COO]- 473.13725 227.9
[M+Na-2H]- 435.09807 194.3
[M]+ 414.12285 204.5
[M]- 414.12395 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.